Molecular structure and vibrational assignment of melaminium phthalate by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 71, Issue 1, 2008, Pages 169-174

  Tarcan, Erdoǧan ^a   Altindaǧ, Özgü ^b   Avci, Davut ^b   Atalay, Yusuf ^b  

^a KOCAELI UNIVERSITY   (Turkey)

^b SAKARYA UNIVERSITY   (Turkey)

Author keywords

Crystal structure; DFT calculations; HF; IR spectra; Melaminium phthalate; Vibrational assignment

Indexed keywords

ESTERS; PHOTORESISTS; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY;

AB-INITIO; CRYSTAL STRUCTURE; DFT CALCULATIONS; HARTREE-FOCK CALCULATIONS; HF; IR SPECTRA; MELAMINIUM PHTHALATE; MOLECULAR GEOMETRIES; NORMAL-MODE FREQUENCIES; PHTHALATE; VIBRATIONAL ASSIGNMENT; VIBRATIONAL ASSIGNMENTS;

DENSITY FUNCTIONAL THEORY;

CARBENE; CARBON; DRUG DERIVATIVE; MELAMINE; MELAMINIUM PHTHALATE; METHANE; PHTHALIC ACID DERIVATIVE; TRIAZINE DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; HYDROGEN BOND; INFRARED SPECTROPHOTOMETRY; METHODOLOGY; REPRODUCIBILITY; SPECTROPHOTOMETRY; STATISTICAL ANALYSIS; STATISTICAL MODEL; X RAY;

CARBON; DATA INTERPRETATION, STATISTICAL; HYDROGEN BONDING; METHANE; MODELS, CHEMICAL; MODELS, STATISTICAL; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; PHTHALIC ACIDS; REPRODUCIBILITY OF RESULTS; SPECTROPHOTOMETRY; SPECTROPHOTOMETRY, INFRARED; TRIAZINES; X-RAYS;

EID: 50249149728     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2007.12.008     Document Type: Article

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